Related papers: Mg impurity in helium droplets
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
The standard treatment of impurities in metals assumes a homogeneous distribution of impurities. In this paper we study distributions that are inhomogeneous. We discuss in detail the "isotropic inhomogeneous scattering model" which takes…
Dynamics of spreading of viscous non - volatile fluid droplets on surfaces is modelled using a solid - on - solid model, which is studied with Monte Carlo simulations. Tendency for dynamical layering and surface attraction are in part…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…
We present a microscopic analysis of the quantum solvation structures of para-H$_2$ around the OCS molecule when embedded in low temperature $^4$He droplets. The structures of clusters containing M=5 and 6 para-H$_2$ molecules are compared…
We present recent theoretical investigations on the dynamics of metal clusters in contact with an environment, deposited of embedded. This concerns soft deposition as well as irradiation of the deposited/embedded clusters by intense laser…
It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…
We study the prediction for the Higgs transverse momentum distribution in gluon fusion and focus on the problem of matching fixed- and all-order perturbative results. The main sources of matching ambiguities on this distribution are…
We report new observations of the fundamental $J=1-0$ transition of HCl (at 625.918GHz) toward a sample of 25 galactic star-forming regions, molecular clouds, and evolved stars, carried out using the Caltech Submillimeter Observatory.…
Microgels are soft colloidal particles that, when dispersed in a solvent, swell and deswell in response to changes in environmental conditions, such as temperature, concentration, and $p$H. Using Monte Carlo simulation, we model bulk…
Measurements of the helium-cluster breakup and neutron removal cross sections for neutron-rich Be isotopes A=10-12,14 are presented. These have been studied in the 30 to 42 MeV/u energy range where reaction measurements are proposed to be…
We show that optical properties of linear molecular aggregates undergo drastic changes when aggregates are deposited on a metal surface. The dipole-dipole interactions of monomers with their images can result in strong {re-structuring of…
The majority of the inhomogeneities in the chemical composition of Globular Cluster (GC) stars appear due to primordial enrichment by hot-CNO cycled material processed in stars belonging to a first stellar generation. Either massive AGB…
We modify the theory of nanoscale patterns produced by ion bombardment with concurrent impurity deposition to take into account the effect that the near-surface impurities have on the collision cascades. As the impurity concentration is…
Accurate analytical expressions for the state densities of liquid He-4 droplets are derived, incorporating the ripplon and phonon degrees of freedom. The microcanonical temperature and the ripplon angular momentum level density are also…
A new method, based on the simulated annealing algorithm and aimed at the inverse problem in the analysis of intergalactic (interstellar) complex spectra of hydrogen and metal lines, is presented. We consider the process of line formation…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
Magnesium (Mg) isotopic ratios offer valuable insights into stellar nucleosynthesis and Galactic chemical evolution, particularly in distinguishing contributions from supernovae and asymptotic giant branch (AGB) stars. These isotopes are…